4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole

C13H14N6OS — CID 138377621

IUPAC4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCn1cc(-n2nc(C3CCOC3)nc2-c2cscn2)cn1
InChIInChI=1S/C13H14N6OS/c1-18-5-10(4-15-18)19-13(11-7-21-8-14-11)16-12(17-19)9-2-3-20-6-9/h4-5,7-9H,2-3,6H2,1H3
InChIKeyUDCSOKZFAYWIIO-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.63
Rot. Bonds3

About 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole

4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 138377621) has the molecular formula C13H14N6OS and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
PubChem CID138377621
Molecular FormulaC13H14N6OS
Molecular Weight302.36 g/mol
Exact Mass302.09
IUPAC Name4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole
SMILESCn1cc(-n2nc(C3CCOC3)nc2-c2cscn2)cn1
InChIInChI=1S/C13H14N6OS/c1-18-5-10(4-15-18)19-13(11-7-21-8-14-11)16-12(17-19)9-2-3-20-6-9/h4-5,7-9H,2-3,6H2,1H3
InChIKeyUDCSOKZFAYWIIO-UHFFFAOYSA-N
XLogP1.63
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The IUPAC name of 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole (CID 138377621) is 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole.
What is the SMILES notation for 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The canonical SMILES for 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole is Cn1cc(-n2nc(C3CCOC3)nc2-c2cscn2)cn1.
What is the InChIKey of 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
The InChIKey is UDCSOKZFAYWIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6OS/c1-18-5-10(4-15-18)19-13(11-7-21-8-14-11)16-12(17-19)9-2-3-20-6-9/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole?
4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 302.36 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylpyrazol-4-yl)-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 138377621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).